• 한국결정학회지
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• 제15권2호
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• pp.74-77
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• 2004

Dinitroethylenediaminepalladium(II), $Pd(C_2H_8N_2)\;(NO_2)_2$의 결정구조는 a=7.425(3), b=8.480(4), c=11.885(2)${\AA}$, 사방정계(Orthorhombic), 공간군 $A2_1ma$, 공간군 번호 36이며, Z=4, V=748.3(4)${\AA}^3,\;D_c=2.295\;gcm^{-3},\;{\mu}=2.457mm^{-1}$이었다. 구조분석은 중금속법으로 풀었으며, 최소 자승법으로 정밀화하였고, 최종 신뢰도 값들은 377개의 회절반점에 대하여 $(R_1=0.0306,\;R_w=0.0802,\;R_{all}=0.0320,\;S=1.166)$이었다. 최종 분석한 착염의 결합거리와 각들은 기존에 알려진 해당 자료들에 상응하였다. 착염의 구조는 Reiset's salt type 유사체와 같은 일차원 구조로써 c축을 따라서, Pd-Pd 거리가 3.762(2) $(\AA)$이고, 각 $161.41(5)^{\circ}$인 지그재그 사슬구조를 형성하고 있다. 사슬내에서나 사슬간에는 질소와 산소사이에 각각 3.05(1)과 3.15(1) ${\AA}$인 수소결합으로 연결되어 있다.

• 대한소아치과학회지
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• 제27권3호
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• pp.431-437
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• 2000

외상성 함입탈구는 유치열에서는 흔하지만 영구치열에서는 매우 드문 질환으로 그 예후가 좋지 않은 것으로 널리 알려져 있다. 치료법으로는, 치아의 자발적 맹출을 허용하거나, 외과적으로 재위치시킨 후 고정시키는 방법, 외과적인 탈구술 및 교정력을 이용한 재위치술 등이 있었으나, 각각의 단점들이 보고되어 왔다. 한편 치아를 외과적으로 아탈구시킨 후 바로 교정력을 적용시켜, 좋은 성과가 보고된 바 있었는데 완전 함입례에서는 교정용 button 이나 bracket을 bonding하기가 적절치 않다. 본 증례는 비강내로까지의 심한 함입탈구 소견을 보이는 환아의 치료에 관한 것이다. 우선 full mucogingival flap을 행하고, 치주인대의 압박 괴사를 최소화시키기 위해 disimpaction시킬 목적으로 백악-법랑 경계부가 노출되지 않는 범주 내에서 치조와 내로 외과적 재위치 시킨 후 교정적 견인력을 적용시키는 방법을 통해 비교적 양호한 결과를 얻게 되었다.

• Bulletin of the Korean Chemical Society
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• 제33권12호
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• pp.4161-4164
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• 2012

Density functional MO calculations for the methylsilole anion of $[C_4H_4SiMe]^-$ and methylgermole anion of $[C_4H_4SiMe]^-$ at the B3LYP (full)/6-311+$G^*$ level (GAUSSIAN 94) were carried out and characterized by frequency analysis. The ground state structure for the methylsilole anion and methylgermole anion is that the methyl group is pyramidalized with highly localized structure. The difference between the calculated $C_{\alpha}-C_{\beta}$ and $C_{\beta}-C_{\beta}$ distances are 9.4 and 11.5 pm, respectively. The E-Me vector forms an angle of $67.9^{\circ}$ and $78.2^{\circ}$ with the $C_4E$ plane, respectively. The optimized structures of the saddle point state for the methylsilole anion and methylgermole anion have been also found as a planar with highly delocalized structure. The optimized $C_{\alpha}-C_{\beta}$ and $C_{\beta}-C_{\beta}$ distances are nearly equal for both cases. The methyl group is located in the plane of $C_4E$ ring and the angle between the E-Me vector and the $C_4E$ plane for the methylsilole anion and methylgermole anion is $2.0^{\circ}$ and $2.3^{\circ}$, respectively. The energy difference between the ground state structure and the transition state structure is only 5.1 kcal $mol^{-1}$ for the methylsilole anion. However, the energy difference of the methylgermole anion is 14.9 kcal $mol^{-1}$, which is much higher than that for the corresponding methylsilole monoanion by 9.8 kcal $mol^{-1}$. Based on MO calculations, we suggest that the head-to-tail dimer compound, 4, result from [2+2] cycloaddition of silicon-carbon double bond character in the highly delocalized transition state of 1. However, the inversion barrier for the methylgermole anion is too high to dimerize.

• Bulletin of the Korean Chemical Society
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• 제31권12호
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• pp.3771-3776
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• 2010

The dynamics of the $CN^-$-ligated ferric cytochrome c (CytcCN) in $D_2O$ at 283 K following Q-band photoexcitation at 575 nm was observed using femtosecond time-resolved vibrational spectroscopy. The equilibrium vibrational spectrum of the CN stretching mode of CytcCN shows two overlapping bands: one main band (82%) at $2122\;cm^{-1}$ with $23\;cm^{-1}$ full width at half maximum (fwhm) and the other band (18%) at $2116\;cm^{-1}$ with $7\;cm^{-1}$ fwhm. The time-resolved spectra show bleaching of the CN fundamental mode of CytcCN and two absorption features at lower energies. The bleach signal and both absorption features are all formed within the time resolution of the experiment (< 200 fs) and decay with a life time of 1.9 ps. One transient absorption feature, appearing immediately red to the bleach signal, results from the thermal excitation of low-frequency modes of the heme that anharmonically couple to the CN fundamental mode, thereby shifting the CN mode to lower energies. The shift of the CN mode decays with a lifetime of 2 ps, equivalent to the time scale for vibrational cooling of the low-frequency heme modes. The other transient absorption feature, which is 3.3 times weaker than the bleach signal and shifted $27\;cm^{-1}$ toward lower energies, is attributed to the CN mode in an electronically excited state where the CN bond is weakened with a lowered extinction coefficient. These observations suggest that photoexcited CytcCN mainly undergoes ultrafast radiationless relaxation, causing photo-deligation of $CN^-$ from CytcCN highly inefficient. As also observed in $CN^-$-ligated myoglobin, inefficient ligand photodissociation might be a general property of $CN^-$-ligated ferric hemes.

• 한국결정학회지
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• 제6권2호
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• pp.103-110
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• 1995

1-Cyclopropyl-7-(2,7-diazabicyclo[3.3.0]oct-4-en-7-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (HCI salt)의 분자 및 결정 구조를 X-선 회절법으로 연구하였다. 이 결정의 분자식은 C20H21N3O4FCl(이하 CDD), 결정계는 단사정계이고 공간군은 C2/c이다. 단위포상수 a=28.349(2)Å, b=11.941(2)Å, c=12.806(2)Å이며 β=96.428(9)°, V=4307.8Å3, T=296(2)K, Z=8이다. 구조해석에 사용한 X-선은 CuKα선(λ=1.5418Å)을 사용하였다. 분자구조는 직접법으로 풀었으며, 최소자승법으로 정밀화하였다. 최종 신뢰도 R값은 F0>4σ(F0)인 2258개의 독립 회절데이타에 대해 R=4.96%이었다. 이 분자는 내부수소결합 O(28)-H(28)…O(25) [2.517(4)Å, 156.7(447)°]를 가지고 있으며, 분자간의 결합은 van der Waals 힘으로 결합되어 있다.

• 대한화학회지
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• 제34권1호
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• pp.29-36
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• 1990

Cholesteryl pentyl carbonate $(C_{33}H_{56}O_3)$의 분자 및 결정구조를 X-선 회절법으로 연구하였다. 이 결정은 단사정계에 속하며 공간군은$P2_1$이며, 단위세포 상수는 a = 12.484(3), b = 9.043(3), c = 14.053(3)$\AA$, ${\beta} = 94.12(2)^{\circ}$이다. Four-circle automatic diffractometer로 회절 강도들을 얻었으며, 구조는 cholesteryl octanoate의 원자좌표를 시행구조로 이용 결정하였고 최소자승법으로 정밀화하였다. 최종 신뢰도 R 값은 1164개의 반점들에 대하여 0.12이었다. Cholesteryl부분의 결합길이와 결합각은 정상적이나 pentyl기는 이 영역에서의 열적 진동 때문에 결합길이가 짧았다. b-축을 따르는 $2_1$ screw symmetry에 의해 관련된 인접한 분자들은 서로 반대로 나란히 놓여 있으며 monolayer를 형성하고 있다. Monolayer 내에서 cholesteryl군들이 서로 촘촘히 쌓인 구조를 만들어 Monolayer Type II packing mode에 해당하며, cholesteryl hexanoate, octanoate, hexyl carbonate, oleate 등의 결정구조들과 비슷한 구조로 되어 있다.

• Bulletin of the Korean Chemical Society
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• 제18권1호
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• pp.14-18
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• 1997

Sulconazole nitrate, C18H16Cl3N3O3S, crystallizes in monoclinic, space group C2/c, with a=14.401(1), b=8.051(1), c=34.861(2) Å, β=95.9(1)°, g=0.58 mm-1, Dc=1.523 g/cm3, Dm=1.522 g/cm3, F(000)=1888.0, and z=8. Intensities for 2460 unique reflections were measured on a CAD4 diffractometer with graphited-monochromated Mo-Kα radiation. The structure was solved by direct method and refined by full matrix least squares to a final R=0.071 for 2182 reflections (Io > 2σIo). The bond lengths and angles are comparable with the values found in the analogues imidazole derivatives. The 2,4-dichlorophenyl ring(A) and the p-chlorophenyl ring(B) are almost planar with different heights [dihedral angle 17.3°] while the imidazole ring(C) is nearly perpendicular to the two phenyl rings[dihedral angles about the two rings A, B are 110.8° and 96.1° respectively]. In order to understand the overall conformation we calculated the selected distances (l1, l2, l3) among the center of the three rings and considered the imaginary plan D[C(7), C(9) and C(16)]. The two polar group S(8) and N(19) do not have gauche conformation and l2 value (4.47 Å) is shorter than the other imidazole derivatives. One -NO3 group are hydrogen bonded the two neighbored sulconazole molecules. The molecular crystal packing is also formed by two hydrogen bondings and van der Waals forces.

• Bulletin of the Korean Chemical Society
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• 제16권9호
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• pp.823-826
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• 1995

The crystal structure of a sulfur sorption complex of the dehydrated partially Co2+ exchanged zeolite A (a=12.058(2) Å) has been determined by single-crystal X-ray techniques. The crystal structure was solved and refined in cubic space group Pm3m at 21(1) ℃. Ion Exchange with aqueous 0.05 M Co(NO3)2 was done by the static method. The crystal of Na4Co4-A was dehydrated at 380 ℃ and 2 × 10-6 Torr for 2 days, followed by exposure to about 100 Torr of sulfur at 330 ℃ for 72 h. Full matrix least-squares refinement converged to R1=0.084 and Rw=0.074 with 102 reflections for which I > 3σ(I). Crystallographic analysis shows that 2.8 Co2+ ions and 4 Na+ ions per unit cell occupy 6-ring sites on the threefold axes. 1.2 Co2+ ions occupy the 8-ring sites on fourfold axes. 2.8 Co2+ ions at Co(1) are recessed 0.66 Å into the large cavity and 4 Na+ ion at Na(1) are recessed 0.77 Å into the sodalite cavity from the (111) plane of O(3)'s. Approximately 16 sulfur atoms were sorbed per unit cell. Two S8 rings, each in a butterfly form, are found in the large cavity. The bond length between S and its adjacent S is 2.27(3) Å. The distance between 6-ring Co2+ ion and its adjacent sulfur is 2.53 (2) Å and that between 8-ring Co2+ ions and its adjacent sulfur is 2.72(9) Å. The angles of S-S'-S and S'-S-S'/ in octasulfur rings are 119.0(2)°and 113.0(2)°, respectively.

• Structural Engineering and Mechanics
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• 제78권3호
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• pp.231-253
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• 2021

Pure bending loading conditions are not frequently occurred in practical engineering, but the flexural researches are important since it's the basis of mechanical property researches under complex loading. Hence, the objective of this paper is to investigate the flexural behavior of concrete-filled rectangular steel tube (CFRT) through combined experimental and numerical studies. Flexural tests were conducted to investigate the mechanical performance of CFRT under bending. The load vs. deflection curves during the loading process was analyzed in detail. All the specimens behaved in a very ductile manner. Besides, based on the experimental result, the composite action between the steel tube and core concrete was studies and examined. Furthermore, the feasibility and accuracy of the numerical method was verified by comparing the computed results with experimental observations. The full curves analysis on the moment vs. curvature curves was further conducted, where the development of the stress and strain redistribution in the steel tube and core concrete was clarified comprehensively. It should be noted that there existed bond slip between the core concrete and steel tube during the loading process. And then, an extensive parametric study, including the steel strength, concrete strength, steel ratio and aspect ratio, was performed. Finally, design formula to calculate the ultimate moment and flexural stiffness of CFRTs were presented. The predicted results showed satisfactory agreement with the experimental and FE results. Additionally, the difference between the experimental/FE and predicted results using the related design codes were illustrated.

• Computers and Concrete
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• 제24권2호
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• pp.159-172
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• 2019

This paper presents an investigation into the flexural behavior of reinforced concrete (RC) beams retrofitted by ultra-high performance fiber-reinforced concrete (UHPFRC) layers. The experimental study has been conducted in two parts. In the first part, four methods of retrofitting with UHPFRC layers in both the up and down sides of the beams have been proposed and their efficiency in the bonding of the normal concrete and ultra-high performance fiber-reinforced concrete has been discussed. The results showed that using the grooving method and the pre-casted UHPFRC layers in comparison with the sandblasting method and the cast-in-place UHPFRC layers leads to increase the load carrying capacity and the energy absorption capacity and causes high bond strength between two concretes. In the second part of the experimental study, the tests have been conducted on the beams with single UHPFRC layer in the down side and in the up side, using the effective retrofitting method chosen from the first part. The results are compared with those of non-retrofitted beam and the results of the first part of experimental study. The results showed that the retrofitted beam with two UHPFRC layers in the up and down sides has the highest energy absorption and load carrying capacity. A finite element analysis was applied to prediction the flexural behavior of the composite beams. A good agreement was achieved between the finite element and experimental results. Finally, a parametric study was carried out on full-scale retrofitted beams. The results indicated that in all retrofitted beams with UHPFRC in single and two sides, increasing of the UHPFRC layer thickness causes the load carrying capacity to be increased. Also, increases of the normal concrete compressive strength improved the cracking load of the beams.